ChemSpider 2D Image | 2,4-Di-tert-butyl-6-(hydroxymethyl)phenol | C15H24O2

2,4-Di-tert-butyl-6-(hydroxymethyl)phenol

  • Molecular FormulaC15H24O2
  • Average mass236.350 Da
  • Monoisotopic mass236.177628 Da
  • ChemSpider ID458731

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-(Hydroxymethyl)-4,6-bis(2-methyl-2-propanyl)phenol [ACD/IUPAC Name]
2-(Hydroxymethyl)-4,6-bis(2-methyl-2-propanyl)phenol [German] [ACD/IUPAC Name]
2-(Hydroxyméthyl)-4,6-bis(2-méthyl-2-propanyl)phénol [French] [ACD/IUPAC Name]
2,4-Di-tert-butyl-6-(hydroxymethyl)phenol
Benzenemethanol, 3,5-bis(1,1-dimethylethyl)-2-hydroxy- [ACD/Index Name]
16373-02-7 [RN]
2,4-ditert-butyl-6-(hydroxymethyl)phenol
2,4-tert-butyl-6-hydroxym ethyl-phenol
2-hydroxy-3,5-di-t-butylbenzyl alcohol
3,5-(1,1-dimethylethyl)-2-hydroxy-benzenemethanol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0019128.P001 [DBID]
CBMicro_019070 [DBID]
ZINC00500500 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 309.7±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.2±3.0 kJ/mol
    Flash Point: 133.2±16.9 °C
    Index of Refraction: 1.519
    Molar Refractivity: 71.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.67
    ACD/LogD (pH 5.5): 3.60
    ACD/BCF (pH 5.5): 321.65
    ACD/KOC (pH 5.5): 2169.64
    ACD/LogD (pH 7.4): 3.60
    ACD/BCF (pH 7.4): 321.63
    ACD/KOC (pH 7.4): 2169.49
    Polar Surface Area: 40 Å2
    Polarizability: 28.3±0.5 10-24cm3
    Surface Tension: 35.0±3.0 dyne/cm
    Molar Volume: 235.1±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  346.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.76E-007  (Modified Grain method)
    Subcooled liquid VP: 6.78E-006 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  58.76
       log Kow used: 4.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  649.05 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-010  atm-m3/mole
   Group Method:   2.74E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.107E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.41  (KowWin est)
  Log Kaw used:  -8.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.619
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5417
   Biowin2 (Non-Linear Model)     :   0.1458
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4690  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3690  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3328
   Biowin6 (MITI Non-Linear Model):   0.1449
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2945
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000904 Pa (6.78E-006 mm Hg)
  Log Koa (Koawin est  ): 12.619
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00332 
       Octanol/air (Koa) model:  1.02 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.107 
       Mackay model           :  0.21 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.7424 E-12 cm3/molecule-sec
      Half-Life =     0.516 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.188 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.158 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1346
      Log Koc:  3.129 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.599 (BCF = 39.72)
       log Kow used: 4.41 (estimated)

 Volatilization from Water:
    Henry LC:  2.74E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.285E+007  hours   (1.369E+006 days)
    Half-Life from Model Lake : 3.584E+008  hours   (1.493E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              51.22  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    50.73  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000216        12.4         1000       
   Water     10.2            900          1000       
   Soil      83.5            1.8e+003     1000       
   Sediment  6.25            8.1e+003     0          
     Persistence Time: 1.96e+003 hr

    Click to predict properties on the Chemicalize site


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